(2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide

C14H12ClN5O2 — CID 98361607

IUPAC(2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1nnn(-c2ccccc2Cl)c1C
InChIInChI=1S/C14H12ClN5O2/c1-8-12(13(21)9(7-16)14(22)17-2)18-19-20(8)11-6-4-3-5-10(11)15/h3-6,9H,1-2H3,(H,17,22)/t9-/m0/s1
InChIKeyFJKOEIXUNDYRLL-VIFPVBQESA-N
MW317.74 g/mol
LogP1.30
Rot. Bonds4

About (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide

(2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide (PubChem CID 98361607) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
PubChem CID98361607
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name(2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1nnn(-c2ccccc2Cl)c1C
InChIInChI=1S/C14H12ClN5O2/c1-8-12(13(21)9(7-16)14(22)17-2)18-19-20(8)11-6-4-3-5-10(11)15/h3-6,9H,1-2H3,(H,17,22)/t9-/m0/s1
InChIKeyFJKOEIXUNDYRLL-VIFPVBQESA-N
XLogP1.30
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide
CID 166193980
1-(2-chlorophenyl)-5-methyl-N-(4-sulfamoylphenyl)triazole-4-carboxamide
CID 6493785
1-[1-(2,3-dichlorophenyl)-5-methyltriazol-4-yl]ethanone
CID 540378
1-(2-chlorophenyl)-N-(2-ethyl-6-methylphenyl)-5-methyltriazole-4-carboxamide
CID 16649250
1-(2-chlorophenyl)-N-[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 95572722
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671078
[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488163
1-(2-chlorophenyl)-N-(2,4-dioxoimidazolidin-1-yl)-5-methyltriazole-4-carboxamide
CID 56801333
ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16648450
1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide
CID 86888977
1-(2-chlorophenyl)-N-(4-methoxy-3-pyridinyl)-5-methyltriazole-4-carboxamide
CID 56825593
(2R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 122140680

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The IUPAC name of (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide (CID 98361607) is (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The canonical SMILES for (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide is CNC(=O)[C@@H](C#N)C(=O)c1nnn(-c2ccccc2Cl)c1C.
What is the InChIKey of (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The InChIKey is FJKOEIXUNDYRLL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-8-12(13(21)9(7-16)14(22)17-2)18-19-20(8)11-6-4-3-5-10(11)15/h3-6,9H,1-2H3,(H,17,22)/t9-/m0/s1.
What are the key properties of (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
(2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide has a molecular weight of 317.74 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98361607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).